3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 642424
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(OC)(C)C)CCC1)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,26-4)17(24)22-12-8-9-14(13-22)16-20-21(3)18(25)23(16)15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3
• InChIKey: UVTYRPFBAGALED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2422884
• LogD (pH = 7.4): 2.2422884
• Log P: 2.2422884
• 摩尔折射率: 98.2407 cm^3
• 极化性: 37.788406 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4